4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one

C58H48Cl2N10O4 — CID 159578266

About 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one

4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one (PubChem CID 159578266) has the molecular formula C58H48Cl2N10O4 and a molecular weight of 1019.99 g/mol. Its IUPAC name is 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one
• PubChem CID: 159578266
• Molecular Formula: C58H48Cl2N10O4
• Molecular Weight: 1019.99 g/mol
• Exact Mass: 1018.32
• IUPAC Name: 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one
• SMILES: [C-]#[N+]c1cc2c(-c3cncc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3Cl)cn(-c3ccn(C)c(=O)c3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(-c3ccn(C)c(=O)c3)c2cc1C
• InChI: InChI=1S/C37H32ClN5O3.C21H16ClN5O/c1-24-16-34-30(18-33(24)39-2)32(23-43(34)27-14-15-41(3)36(44)17-27)31-19-40-20-35(37(31)38)42(21-25-6-10-28(45-4)11-7-25)22-26-8-12-29(46-5)13-9-26;1-12-6-19-14(8-18(12)24-2)16(15-9-25-10-17(23)21(15)22)11-27(19)13-4-5-26(3)20(28)7-13/h6-20,23H,21-22H2,1,3-5H3;4-11H,23H2,1,3H3
• InChIKey: MIRJLCHWNQXOCV-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 136.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.99
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one?

The IUPAC name of 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one (CID 159578266) is 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one.

What is the SMILES notation for 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one?

The canonical SMILES for 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one is [C-]#[N+]c1cc2c(-c3cncc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3Cl)cn(-c3ccn(C)c(=O)c3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(-c3ccn(C)c(=O)c3)c2cc1C.

What is the InChIKey of 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one?

The InChIKey is MIRJLCHWNQXOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClN5O3.C21H16ClN5O/c1-24-16-34-30(18-33(24)39-2)32(23-43(34)27-14-15-41(3)36(44)17-27)31-19-40-20-35(37(31)38)42(21-25-6-10-28(45-4)11-7-25)22-26-8-12-29(46-5)13-9-26;1-12-6-19-14(8-18(12)24-2)16(15-9-25-10-17(23)21(15)22)11-27(19)13-4-5-26(3)20(28)7-13/h6-20,23H,21-22H2,1,3-5H3;4-11H,23H2,1,3H3.

What are the key properties of 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one?

4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one has a molecular weight of 1019.99 g/mol, XLogP of 12.61, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(5-amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one;4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 159578266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).